N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide

C20H13FN4O4S2 — CID 23828340

IUPACN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)Nc1ccccc1F
InChIInChI=1S/C20H13FN4O4S2/c21-13-6-2-3-7-14(13)22-16(26)10-30-20-25-24-19(31-20)23-17(27)12-9-11-5-1-4-8-15(11)29-18(12)28/h1-9H,10H2,(H,22,26)(H,23,24,27)
InChIKeyCPJQRQGLTFABMS-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.77
Rot. Bonds6

About N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide (PubChem CID 23828340) has the molecular formula C20H13FN4O4S2 and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
PubChem CID23828340
Molecular FormulaC20H13FN4O4S2
Molecular Weight456.48 g/mol
Exact Mass456.04
IUPAC NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
SMILESO=C(CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)Nc1ccccc1F
InChIInChI=1S/C20H13FN4O4S2/c21-13-6-2-3-7-14(13)22-16(26)10-30-20-25-24-19(31-20)23-17(27)12-9-11-5-1-4-8-15(11)29-18(12)28/h1-9H,10H2,(H,22,26)(H,23,24,27)
InChIKeyCPJQRQGLTFABMS-UHFFFAOYSA-N
XLogP3.77
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23876792
N-[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23934447
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 44957901
5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 23827494
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethoxybenzamide
CID 4150286
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3220492
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2608160
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448566
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3527865
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23889081
2,6-difluoro-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833036

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide (CID 23828340) is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide is O=C(CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1)Nc1ccccc1F.
What is the InChIKey of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
The InChIKey is CPJQRQGLTFABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O4S2/c21-13-6-2-3-7-14(13)22-16(26)10-30-20-25-24-19(31-20)23-17(27)12-9-11-5-1-4-8-15(11)29-18(12)28/h1-9H,10H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide?
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 23828340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).